N-[3-(3-fluorophenyl)phenyl]-1-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 610267
• 分子式: C26H25FN2O2S
• 平均质量: 448.5523032
• 单一同位素质量: 448.16207727
• SMILES: C(=O)(Nc1cc(c2cc(F)ccc2)ccc1)C1CCN(Cc2scc(C#CCO)c2)CC1
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCC(CC1)C(=O)Nc1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C26H25FN2O2S/c27-23-7-1-5-21(15-23)22-6-2-8-24(16-22)28-26(31)20-9-11-29(12-10-20)17-25-14-19(18-32-25)4-3-13-30/h1-2,5-8,14-16,18,20,30H,9-13,17H2,(H,28,31)
• InChIKey: HRZIOTPTDSMRRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-fluorophenyl)phenyl]-1-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: N-[3-(3-fluorophenyl)phenyl]-1-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}piperidine-4-carboxamide
• 别名: N-(3'-fluoro-3-biphenylyl)-1-{[4-(3-hydroxy-1-propyn-1-yl)-2-thienyl]methyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.67504
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9459608
• LogD (pH = 7.4): 3.6950626
• Log P: 4.831358
• 摩尔折射率: 125.9502 cm^3
• 极化性: 49.08259 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.55
• LOG S: -6.37
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7